GENERAL INFO

Title: /AAA AAA-H_tc_046_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304200
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.501499
N1 H22 1.039470
N1 H2 1.027840
N1 H21 1.017745
C3 C6 1.536785
C3 C5 1.520842
C3 H4 1.089403
C5 H9 1.091600
C5 H7 1.091226
C5 H8 1.090181
C6 N11 1.340418
C6 O10 1.219218
N11 C13 1.466993
N11 H12 1.006059
C13 C16 1.543286
C13 C15 1.523225
C13 H14 1.094780
C15 H17 1.091023
C15 H18 1.089427
C15 H19 1.087417
C16 N23 1.386658
C16 O20 1.204214
N23 C25 1.449278
N23 H24 1.010397
C25 C27 1.530270
C25 C28 1.527251
C25 H26 1.088757
C27 H29 1.092443
C27 H31 1.089901
C27 H30 1.089614
C28 O33 1.329320
C28 O32 1.213646
O33 H34 0.970297

Total SCF energy

Value Units
Total Energy -819.34360736 Eh
Nuclear Repulsion 1287.85327115 Eh
Electronic Energy -2107.19687851 Eh
One Electron Energy -3656.24252878 Eh
Two Electron Energy 1549.04565027 Eh
Potential Energy -1634.58198302 Eh
Kinetic Energy 815.23837566 Eh
Virial Ratio 2.00503562
Dispersion correction -0.066993641 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.20600 3.93041 -2.27559
y -0.70925 2.35721 1.64796
z 5.87569 -4.53183 1.34386
μ [Debye] 7.91640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34360736 Eh
Final Single Point Energy -819.41501774
Nuclear Repulsion 1287.85327115 Eh
Zero point vibrational energy 0.29400274 Eh
Dispersion correction -0.066993641 Eh
Total enthalpy -819.1012244 Eh
Final Gibbs free energy -819.15832888 Eh

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